2-[1-(2-methoxyethyl)-3-(2-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}acetamide

• ChemBase编号: 376858
• 分子式: C27H30N4O5
• 平均质量: 490.5509
• 单一同位素质量: 490.22162008
• SMILES: C1(C(=O)N(C(=O)C1)CCOC)(CC(=O)N(Cc1ccc(n2nccc2)cc1)C)c1c(OC)cccc1
• Canonical SMILES: COCCN1C(=O)CC(C1=O)(CC(=O)N(Cc1ccc(cc1)n1cccn1)C)c1ccccc1OC
• InChI: InChI=1S/C27H30N4O5/c1-29(19-20-9-11-21(12-10-20)31-14-6-13-28-31)24(32)17-27(22-7-4-5-8-23(22)36-3)18-25(33)30(26(27)34)15-16-35-2/h4-14H,15-19H2,1-3H3
• InChIKey: CQNFHHNVWSTYFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2-methoxyethyl)-3-(2-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}acetamide
• IUPAC传统名: 2-[1-(2-methoxyethyl)-3-(2-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-{[4-(pyrazol-1-yl)phenyl]methyl}acetamide
• 别名: 2-[1-(2-methoxyethyl)-3-(2-methoxyphenyl)-2,5-dioxo-3-pyrrolidinyl]-N-methyl-N-[4-(1H-pyrazol-1-yl)benzyl]acetamide

理论计算性质

JChem

• Acid pKa: 18.50341
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.8333331
• LogD (pH = 7.4): 1.8333896
• Log P: 1.8333904
• 摩尔折射率: 134.7116 cm^3
• 极化性: 52.230503 Å^3
• 极化表面积: 93.97 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.38
• LOG S: -4.57
• 极化表面积: 93.97 Å^2
• 可自由旋转的化学键: 8